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CAS 1086378-32-6 1H-Indazole, 3-broMo-5-(t… molecular structure lightbox
CAS RN: 1086378-32-6

1H-Indazole, 3-broMo-5-(t…

  • Product code: SSC-009871
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1086378-32-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1086378-32-6 / 3-bromo-5-(trifluoromethyl)-2H-indazole

3-Bromo-5-(trifluoromethyl)-1H-indazole | 1H-INDAZOLE, 3-BROMO-5-(TRIFLUOROMETHYL)- | 3-bromo-5-(trifluoromethyl)-2H-indazole

Standard CAS: 1086378-32-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086378-32-6
Multi CAS
No
Molecular Formula
C8H4BrF3N2
Molecular Weight
265.030000
Exact Mass
263.951000
SMILES
C1=CC2=NNC(=C2C=C1C(F)(F)F)Br
InChI
InChI=1S/C8H4BrF3N2/c9-7-5-3-4(8(10,11)12)1-2-6(5)13-14-7/h1-3H,(H,13,14)
InChIKey
NJWMXXMBNBUURG-UHFFFAOYSA-N
Synonyms
3-Bromo-5-(trifluoromethyl)-1H-indazole 1H-INDAZOLE, 3-BROMO-5-(TRIFLUOROMETHYL)- 3-bromo-5-(trifluoromethyl)-2H-indazole MFCD09998163 SCHEMBL25241733

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.8
TPSA
28.68

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3.5
Consensus LogP
3.26
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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